(Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide

C13H15NO2S — CID 46918654

IUPAC(Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide
SMILESCS/C=C\C(=O)N(C=O)CCc1ccccc1
InChIInChI=1S/C13H15NO2S/c1-17-10-8-13(16)14(11-15)9-7-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3/b10-8-
InChIKeyLKCSCOARELCITG-NTMALXAHSA-N
MW249.34 g/mol
LogP2.09
Rot. Bonds6

About (Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide

(Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide (PubChem CID 46918654) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is (Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide
PubChem CID46918654
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name(Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide
SMILESCS/C=C\C(=O)N(C=O)CCc1ccccc1
InChIInChI=1S/C13H15NO2S/c1-17-10-8-13(16)14(11-15)9-7-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3/b10-8-
InChIKeyLKCSCOARELCITG-NTMALXAHSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-N-(2-phenylethyl)formamide
CID 87396822
(E)-N-methyl-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 11184674
N,N-bis(2-phenylethyl)prop-2-enamide
CID 57066259
N-(2-hydroxyethyl)-N-(2-phenylethyl)formamide
CID 178115914
N-[(Z)-3-oxobut-1-enyl]-N-(4-phenylbutyl)acetamide
CID 145371511
4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
hydroxy(2-phenylethyl)carbamic acid
CID 87254387
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
N-benzyl-2-methylsulfanyl-N-(2-phenylethyl)acetamide
CID 112791256
N-ethenyl-N-(2-phenylethyl)formamide
CID 11206078
1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea
CID 130441937

Frequently Asked Questions

What is the IUPAC name of (Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide (CID 46918654) is (Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide is CS/C=C\C(=O)N(C=O)CCc1ccccc1.
What is the InChIKey of (Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is LKCSCOARELCITG-NTMALXAHSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-17-10-8-13(16)14(11-15)9-7-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3/b10-8-.
What are the key properties of (Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide?
(Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 249.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-formyl-3-methylsulfanyl-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 46918654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).